S-propan-2-yl 4-[2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]phenyl]-4-oxobutanethioate

C27H31FN2O6S — CID 160828907

About S-propan-2-yl 4-[2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]phenyl]-4-oxobutanethioate

S-propan-2-yl 4-[2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]phenyl]-4-oxobutanethioate (PubChem CID 160828907) has the molecular formula C27H31FN2O6S and a molecular weight of 530.62 g/mol. Its IUPAC name is S-propan-2-yl 4-[2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]phenyl]-4-oxobutanethioate.

Molecular Properties

• Compound Name: S-propan-2-yl 4-[2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]phenyl]-4-oxobutanethioate
• PubChem CID: 160828907
• Molecular Formula: C27H31FN2O6S
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.19
• IUPAC Name: S-propan-2-yl 4-[2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]phenyl]-4-oxobutanethioate
• SMILES: CC(C)SC(=O)CCC(=O)c1ccc(Cc2cc(C(=O)N[C@H]3CCOC[C@@H]3O)nc3c2OCC3)cc1F
• InChI: InChI=1S/C27H31FN2O6S/c1-15(2)37-25(33)6-5-23(31)18-4-3-16(12-19(18)28)11-17-13-22(29-21-8-10-36-26(17)21)27(34)30-20-7-9-35-14-24(20)32/h3-4,12-13,15,20,24,32H,5-11,14H2,1-2H3,(H,30,34)/t20-,24-/m0/s1
• InChIKey: SGNRPGPBIBUNCX-RDPSFJRHSA-N
• XLogP: 3.26
• TPSA: 114.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-propan-2-yl 4-[2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]phenyl]-4-oxobutanethioate?

The IUPAC name of S-propan-2-yl 4-[2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]phenyl]-4-oxobutanethioate (CID 160828907) is S-propan-2-yl 4-[2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]phenyl]-4-oxobutanethioate.

What is the SMILES notation for S-propan-2-yl 4-[2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]phenyl]-4-oxobutanethioate?

The canonical SMILES for S-propan-2-yl 4-[2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]phenyl]-4-oxobutanethioate is CC(C)SC(=O)CCC(=O)c1ccc(Cc2cc(C(=O)N[C@H]3CCOC[C@@H]3O)nc3c2OCC3)cc1F.

What is the InChIKey of S-propan-2-yl 4-[2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]phenyl]-4-oxobutanethioate?

The InChIKey is SGNRPGPBIBUNCX-RDPSFJRHSA-N. The full InChI is InChI=1S/C27H31FN2O6S/c1-15(2)37-25(33)6-5-23(31)18-4-3-16(12-19(18)28)11-17-13-22(29-21-8-10-36-26(17)21)27(34)30-20-7-9-35-14-24(20)32/h3-4,12-13,15,20,24,32H,5-11,14H2,1-2H3,(H,30,34)/t20-,24-/m0/s1.

What are the key properties of S-propan-2-yl 4-[2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]phenyl]-4-oxobutanethioate?

S-propan-2-yl 4-[2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]phenyl]-4-oxobutanethioate has a molecular weight of 530.62 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for S-propan-2-yl 4-[2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]phenyl]-4-oxobutanethioate is sourced from PubChem (CID 160828907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).